Dataset

Tetrahydropalmatin; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA003235 contains the MS2 mass spectrum of Tetrahydropalmatin with the InChIkey AEQDJSLRWYMAQI-QGZVFWFLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
SMILES COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
InChI Key AEQDJSLRWYMAQI-QGZVFWFLSA-N
Molecular Formula C21H25NO4
Exact Mass 355.178 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003235
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Author
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MetadataPublished 2020-02-22
Related Molecule
  • (13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:228865 chebi
    P4V rcsb_pdb
    CHEMBL2334889 chembl
    2742488 surechembl
    29999115 surechembl
    969488 pubchem
    7BLG4NXS54 fdasrs
    PD125604 probes_and_drugs
    CUNRIO CCDC
    Molport-001-728-103 molport
    The data in this table is sourced from UniChem at EBI.